N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C28H25F6N3O3S — CID 10188851

About N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 10188851) has the molecular formula C28H25F6N3O3S and a molecular weight of 597.58 g/mol. Its IUPAC name is N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
• PubChem CID: 10188851
• Molecular Formula: C28H25F6N3O3S
• Molecular Weight: 597.58 g/mol
• Exact Mass: 597.15
• IUPAC Name: N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
• SMILES: N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](NS(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)cc2)cc1
• InChI: InChI=1S/C28H25F6N3O3S/c29-27(30,31)22-14-23(28(32,33)34)16-26(15-22)41(38,39)36-24-10-12-37(18-24)11-1-13-40-25-8-6-21(7-9-25)20-4-2-19(17-35)3-5-20/h2-9,14-16,24,36H,1,10-13,18H2/t24-/m1/s1
• InChIKey: BPRORAKIYRNPPO-XMMPIXPASA-N
• XLogP: 6.08
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 10188851) is N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide is N#Cc1ccc(-c2ccc(OCCCN3CC[C@@H](NS(=O)(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3)cc2)cc1.

What is the InChIKey of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?

The InChIKey is BPRORAKIYRNPPO-XMMPIXPASA-N. The full InChI is InChI=1S/C28H25F6N3O3S/c29-27(30,31)22-14-23(28(32,33)34)16-26(15-22)41(38,39)36-24-10-12-37(18-24)11-1-13-40-25-8-6-21(7-9-25)20-4-2-19(17-35)3-5-20/h2-9,14-16,24,36H,1,10-13,18H2/t24-/m1/s1.

What are the key properties of N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?

N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 597.58 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[3-[4-(4-cyanophenyl)phenoxy]propyl]pyrrolidin-3-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 10188851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).